Rational Design of Donor-Acceptor Oligomers for Enhanced Charge Separation

This repository provides the input scripts used for the Gaussian 16 calculations that generated the raw data analyzed with Gaussian 16 and Multiwfn. The data correspond to the results presented in the figures and tables of the associated study. The dataset is organized according to the specific analyses performed, including optical properties, ODI analysis, Bader partial charge analysis, and fragment contributions to the frontier molecular orbitals. Each analysis encompasses the four principal classes of oligomers: A1–D–A1, D–A1–D, A1–D–A2, and A1–D–A3. Each contains the complete set of raw data for all investigated oligomers. In addition, two Python scripts are included to facilitate the post-processing of the Bader partial charge and fragment contribution analyses, ensuring reproducibility and transparency of the computational workflow.本仓库提供了用于Gaussian 16（高斯16）计算的输入脚本，这些计算生成了使用Gaussian 16与Multiwfn分析的原始数据。该数据集对应于相关研究的图表与表格中呈现的计算结果。数据集按照所开展的具体分析类型进行分类组织，涵盖光学性质分析、ODI分析、Bader（巴德）部分电荷分析以及前线分子轨道的片段贡献分析。每类分析均包含四类主要的寡聚物体系：A1–D–A1、D–A1–D、A1–D–A2与A1–D–A3，且涵盖所有被研究寡聚物的完整原始数据集。此外，本仓库还附带两份Python脚本，用于辅助Bader部分电荷分析与片段贡献分析的后处理工作，以确保计算流程的可重复性与透明度。